(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine

C16H21N — CID 11021734

IUPAC(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine
SMILESC[C@@H]1CCCN(CC#Cc2ccccc2)[C@H]1C
InChIInChI=1S/C16H21N/c1-14-8-6-12-17(15(14)2)13-7-11-16-9-4-3-5-10-16/h3-5,9-10,14-15H,6,8,12-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyYBVPKXXAECZVRA-CABCVRRESA-N
MW227.35 g/mol
LogP3.16
Rot. Bonds1

About (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine

(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine (PubChem CID 11021734) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine
PubChem CID11021734
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine
SMILESC[C@@H]1CCCN(CC#Cc2ccccc2)[C@H]1C
InChIInChI=1S/C16H21N/c1-14-8-6-12-17(15(14)2)13-7-11-16-9-4-3-5-10-16/h3-5,9-10,14-15H,6,8,12-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyYBVPKXXAECZVRA-CABCVRRESA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]methanol
CID 62339387
2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79543803
1-(3-phenylprop-2-ynyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62339543
1-(2,3-dimethylpiperidin-1-yl)-2-phenylpropan-2-ol
CID 55068472
3-[(1S,2R)-2-methylcyclopentyl]prop-1-ynylbenzene
CID 101086252
1,3-bis(3-phenylprop-2-ynyl)imidazolidine
CID 133188423
methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
CID 115537498
4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
CID 116692549
methyl 1-[2-oxo-2-(3-phenylprop-2-ynylamino)ethyl]pyrrolidine-2-carboxylate
CID 75371683
2-methyl-N-[[1-(3-phenylprop-2-ynyl)piperidin-3-yl]methyl]propan-2-amine
CID 63848832
[(2R)-1-[3-(4-chlorophenyl)prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 111825476
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine?
The IUPAC name of (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine (CID 11021734) is (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine.
What is the SMILES notation for (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine?
The canonical SMILES for (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine is C[C@@H]1CCCN(CC#Cc2ccccc2)[C@H]1C.
What is the InChIKey of (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine?
The InChIKey is YBVPKXXAECZVRA-CABCVRRESA-N. The full InChI is InChI=1S/C16H21N/c1-14-8-6-12-17(15(14)2)13-7-11-16-9-4-3-5-10-16/h3-5,9-10,14-15H,6,8,12-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine?
(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine has a molecular weight of 227.35 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine is sourced from PubChem (CID 11021734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).